Open Access

ARTICLE

A Solvation Model for Performance Enhancement of Dye-Sensitized Solar Cells

by Adel Daoud^1,2,3,4,*, Ali Cheknane², Jean Michel Nunzi^3,4, Afak Meftah¹

1 Laboratoire des Matériaux Semi-Conducteurs et Métalliques (LMSM), Université de Biskra, Biskra, Algeria
2 Laboratoire des Semi-Conducteurs et Matériaux Fonctionnels (LSMF), Université Amar Telidji de Laghouat, Laghouat, Algérie
3 Department of Chemistry, Queen’s University, Kingston, Canada
4 Department of Engineering Physics and Astronomy, Queen’s University, Kingston, Canada

* Corresponding Authors: Adel Daoud. Email: ,

(This article belongs to the Special Issue: Materials and Energy an Updated Image for 2021)

Fluid Dynamics & Materials Processing 2022, 18(6), 1569-1579. https://doi.org/10.32604/fdmp.2022.022091

Received 20 February 2022; Accepted 28 April 2022; Issue published 27 June 2022

Abstract

A solubility model for Merocyanine-540 dye together with the interface's electron transfer kinetics of MC-540/TiO₂ has been investigated (Merocyanine 540-based dye has been used effectively in dye-sensitized solar cells). The highest absorption peaks were recorded at 489 nm and 493 nm in Water and Ethanol solvent, versus the vacuum phase which yielded 495 nm (associated with a modest electron injection-free energy value (ΔGinj) of -2.34 eV for both Water and Ethanol solvents). The time-dependent density functional theory (TD-DFT) method approach has been applied in this simulation. Additionally, the electronic structure and simulated UV-Vis spectra of the dye in different solvents have been determined, and the alignment with the solar spectrum has been discussed to a certain extent. The energy level diagrams and electron density of the primary molecular orbitals are shown, and the major issues that have an impact on our new interface's performance are examined. It is concluded that the proposed Solvation Model (SM) can improve the performance of Dye-Sensitized Solar Cells.

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